Update documentation

This commit is contained in:
Atsushi Togo 2023-10-19 13:11:43 +09:00
parent c85d60d290
commit b0af41324f
1 changed files with 12 additions and 5 deletions

View File

@ -174,7 +174,7 @@ created from `FORCES_FC2` and `phono3py_disp.yaml` instead of `FORCES_FC3` and
% phono3py --cfs --dim-fc2="x x x"
```
## Supercell and primitive cell
## Supercell, primitive cell, masses, magnetic moments
(dim_option)=
@ -237,6 +237,16 @@ http://phonopy.github.io/phonopy/setting-tags.html#primitive-axis. When a proper
`phono3py_disp.yaml` exists in the current directory, this is unnecessary to be
specified.
### `--mass` (`MASS`)
Atomic masses of **primitive cell** are overwritten. See more details in
[phonopy web page](https://phonopy.github.io/phonopy/setting-tags.html#mass).
### `--magmom` (`MAGMOM`)
Magnetic moments of **unit cell** are specified. This information is used to find crystal symmetry. See more details in [phonopy
web page](https://phonopy.github.io/phonopy/setting-tags.html#magmom).
## Displacement creation
(create_displacements_option)=
@ -627,7 +637,6 @@ option works only when `--br` options are activated. Therefore third-order force
constants are not necessary to input. The physical unit of the value is
$\text{eV}^2$. See also references {cite}`Togo-PRB-2015,Mizokami-PRB-2018`.
```bash
% phono3py --dim="3 3 2" -v --mesh="32 32 20" -c POSCAR-unitcell --br --const-ave-pp=1e-10
```
@ -908,12 +917,10 @@ file, where $A_{\mathrm{q}j}$ is normalied as given above, i.e., numerical
sum of stored value for each band should become roughly 1.
```
(jdos_option)=
## Joint density of states (JDOS) and weighted-JDOS
### `--jdos` (`JOINT_DOS = .TRUE.`)
Two classes of joint density of states (JDOS) are calculated. The result is
@ -1240,8 +1247,8 @@ This modifies default input and output file names.
This is equivalent to setting `-i` and `-o` simultaneously.
## References
```{bibliography}
:filter: docname in docnames
```